Chlorine in PDB 7ao0: Crystal Structure of COTB2 Variant F107A in Complex with Alendronate

All present enzymatic activity of Crystal Structure of COTB2 Variant F107A in Complex with Alendronate:
4.2.3.146;

The structure of Crystal Structure of COTB2 Variant F107A in Complex with Alendronate, PDB code: 7ao0 was solved by N.Dimos, R.Driller, B.Loll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.02 / 1.93
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.811, 98.050, 106.830, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 23.8

The structure of Crystal Structure of COTB2 Variant F107A in Complex with Alendronate also contains other interesting chemical elements:

Magnesium

(Mg)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of COTB2 Variant F107A in Complex with Alendronate (pdb code 7ao0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of COTB2 Variant F107A in Complex with Alendronate, PDB code: 7ao0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of COTB2 Variant F107A in Complex with Alendronate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of COTB2 Variant F107A in Complex with Alendronate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:21.5 occ:1.00 OG1 A:THR235 3.0 12.3 1.0 O A:HOH679 3.1 16.6 1.0 NZ A:LYS162 3.1 17.9 1.0 O A:HOH618 3.4 28.6 1.0 N A:ILE234 3.5 20.9 1.0 CB A:GLN233 3.5 16.8 1.0 O A:HOH652 3.5 29.4 1.0 O A:HOH669 3.6 21.2 1.0 CB A:THR235 3.6 15.0 1.0 N A:THR235 3.6 17.4 1.0 CE A:LYS162 3.7 21.1 1.0 CA A:GLN233 3.7 15.5 1.0 CG A:GLN233 3.9 15.3 1.0 C A:GLN233 3.9 20.1 1.0 CA A:THR235 4.3 16.7 1.0 O A:HOH690 4.4 29.6 1.0 CD A:LYS162 4.5 11.2 1.0 CA A:ILE234 4.5 12.8 1.0 C A:ILE234 4.5 16.4 1.0 NE2 A:GLN233 4.6 15.5 1.0 CG1 A:ILE234 4.6 13.4 1.0 CD A:GLN233 4.6 22.1 1.0 O A:HOH564 4.9 11.6 1.0 CG2 A:THR235 5.0 10.5 1.0 O A:HOH552 5.0 12.7 1.0 O A:GLN233 5.0 15.0 1.0 O A:HOH507 5.0 14.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of COTB2 Variant F107A in Complex with Alendronate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of COTB2 Variant F107A in Complex with Alendronate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl406 b:19.1 occ:1.00 NZ B:LYS162 3.1 18.1 1.0 O B:HOH681 3.1 15.5 1.0 OG1 B:THR235 3.1 14.3 1.0 O B:HOH653 3.4 26.0 1.0 O B:HOH658 3.4 23.7 1.0 O B:HOH656 3.5 28.9 1.0 N B:ILE234 3.5 22.5 1.0 CB B:GLN233 3.5 18.6 1.0 N B:THR235 3.6 14.0 1.0 CB B:THR235 3.7 13.8 1.0 CA B:GLN233 3.7 18.0 1.0 CE B:LYS162 3.8 16.7 1.0 CG B:GLN233 3.9 19.1 1.0 C B:GLN233 4.0 18.9 1.0 O B:HOH520 4.1 29.4 1.0 CA B:THR235 4.3 17.0 1.0 O B:HOH703 4.3 25.9 1.0 CD B:LYS162 4.5 20.2 1.0 C B:ILE234 4.5 16.7 1.0 CA B:ILE234 4.5 18.2 1.0 NE2 B:GLN233 4.6 21.2 1.0 CG1 B:ILE234 4.6 17.2 1.0 CD B:GLN233 4.6 27.3 1.0 O B:HOH556 4.7 13.3 1.0 O B:HOH591 4.9 10.4 1.0 O B:HOH513 5.0 15.9 1.0 CG2 B:THR235 5.0 12.4 1.0

K.Raz, R.Driller, N.Dimos, M.Ringel, T.Brueck, B.Loll, D.T.Major. A Delusion of A Non-Existing Catalytic Effect: the Role of COTB2 in Guiding the Complex Biosynthesis of Cyclooctat-9-En-Ol To Be Published.